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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for C4 (Carbon tetramer)

2009091E

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -151.6550584     -152.0701730     0.4151146     0.0000000 152.0701730
cm-1   2539.6     2843.8     -304.2      
eV -4126.744 0.315 -4126.429 -4138.040 0.353 -4137.687 11.296 -0.038 11.258 0.000 4138.040
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).